3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide

C21H25F5N6O3S — CID 123575166

IUPAC3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C21H25F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)32-17(28)16(18(29)33)11-31-20(9-10-27)7-5-13(6-8-20)30-12-21(24,25)26/h1-4,11,13,16,19,30H,5-9,12H2,(H2,28,32)(H2,29,33)/b31-11+
InChIKeyUGVRUKHPUIXAJT-QFDQHJFZSA-N
MW536.53 g/mol
LogP2.59
Rot. Bonds10

About 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123575166) has the molecular formula C21H25F5N6O3S and a molecular weight of 536.53 g/mol. Its IUPAC name is 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123575166
Molecular FormulaC21H25F5N6O3S
Molecular Weight536.53 g/mol
Exact Mass536.16
IUPAC Name3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C21H25F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)32-17(28)16(18(29)33)11-31-20(9-10-27)7-5-13(6-8-20)30-12-21(24,25)26/h1-4,11,13,16,19,30H,5-9,12H2,(H2,28,32)(H2,29,33)/b31-11+
InChIKeyUGVRUKHPUIXAJT-QFDQHJFZSA-N
XLogP2.59
TPSA163.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide (CID 123575166) is 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide is N#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is UGVRUKHPUIXAJT-QFDQHJFZSA-N. The full InChI is InChI=1S/C21H25F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)32-17(28)16(18(29)33)11-31-20(9-10-27)7-5-13(6-8-20)30-12-21(24,25)26/h1-4,11,13,16,19,30H,5-9,12H2,(H2,28,32)(H2,29,33)/b31-11+.
What are the key properties of 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 536.53 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123575166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).